masster 0.5.28__py3-none-any.whl → 0.6.1__py3-none-any.whl

{masster-0.5.28.dist-info → masster-0.6.1.dist-info}/RECORD

@@ -1,53 +1,54 @@
 masster/__init__.py,sha256=B7zftzdElF2Wb5B7KvkD6TONnMIY-Jxeen3s49dgmzs,1029
-masster/_version.py,sha256=1ymsIuIjSvggBFAIWxPqWntiqdxjPZEjAmDJy3vRsLE,257
+masster/_version.py,sha256=wvOsoiyUS6iLCwOZr1qUKMtknzSBYapqQBYeUjDPwj4,256
 masster/chromatogram.py,sha256=iYpdv8C17zVnlWvOFgAn9ns2uFGiF-GgoYf5QVVAbHs,19319
-masster/logger.py,sha256=oHEFPH1LzBHbmeP9WFaRZCWyqd14GasJjZMLI8a4O3I,19439
+masster/logger.py,sha256=MbQ3uLI3N0G3tnvtGIJZN_HEwjKRfIhBVZmIzUev7oc,18827
 masster/spectrum.py,sha256=LlmxrI5MFS3aPrGSdqUSKVY0rJnKeBh3Frdh6a4dPvA,49722
-masster/data/libs/aa.csv,sha256=Sja1DyMsiaM2NfLcct4kAAcXYwPCukJJW8sDkup9w_c,1924
-masster/data/libs/ccm.csv,sha256=Q6nylV1152uTpX-ydqWeGrc6L9kgv45xN_fBZ4f7Tvo,12754
-masster/data/libs/urine.csv,sha256=iRrR4N8Wzb8KDhHJA4LqoQC35pp93FSaOKvXPrgFHis,653736
+masster/data/libs/aa_nort.json,sha256=tadOrusSrcAIxTcvME-Vy_PVNQskCU4jN9XVDeYhq4o,6052
+masster/data/libs/ccm_nort.json,sha256=9Dq_JqLqQ700Nri6LDe7stBUQkiTGXukK2GqsFaOrTw,35425
 masster/data/wiff/2025_01_14_VW_7600_LpMx_DBS_CID_2min_TOP15_030msecMS1_005msecReac_CE35_DBS-ON_3.timeseries.data,sha256=01vC6m__Qqm2rLvlTMZoeKIKowFvovBTUnrNl8Uav3E,24576
 masster/data/wiff/2025_01_14_VW_7600_LpMx_DBS_CID_2min_TOP15_030msecMS1_005msecReac_CE35_DBS-ON_3.wiff,sha256=go5N9gAM1rn4PZAVaoCmdteY9f7YGEM9gyPdSmkQ8PE,1447936
 masster/data/wiff/2025_01_14_VW_7600_LpMx_DBS_CID_2min_TOP15_030msecMS1_005msecReac_CE35_DBS-ON_3.wiff.scan,sha256=ahi1Y3UhAj9Bj4Q2MlbgPekNdkJvMOoMXVOoR6CeIxc,13881220
 masster/data/wiff/2025_01_14_VW_7600_LpMx_DBS_CID_2min_TOP15_030msecMS1_005msecReac_CE35_DBS-ON_3.wiff2,sha256=TFB0HW4Agkig6yht7FtgjUdbXax8jjKaHpSZSvuU5vs,3252224
 masster/lib/__init__.py,sha256=TcePNx3SYZHz6763TL9Sg4gUNXaRWjlrOtyS6vsu-hg,178
-masster/lib/lib.py,sha256=SGWuiCTHc65khmLndC2cFBCO1rk8-SS6BkG4C_nOf-o,44984
+masster/lib/lib.py,sha256=j3aFmS_xohvjgVi2XrfIOcNA5v3-slusDIOqHTij-Og,45016
 masster/sample/__init__.py,sha256=HL0m1ept0PMAYUCQtDDnkdOS12IFl6oLAq4TZQz83uY,170
-masster/sample/adducts.py,sha256=ALUSeY8fDf4oWl-g1wEffBDRk_apKTDwd_FOdxtP5Es,33511
-masster/sample/h5.py,sha256=uEbsfaMgRWgADLhw3j6rdXjHqRz4bmLQKjAzXXGA12M,109285
-masster/sample/helpers.py,sha256=opitF12aS3KNfwM0GFwiITX129AAi0HXvEW32oljTL4,43627
+masster/sample/adducts.py,sha256=kVsVZTUIQsVGDgmzvkhPn-9XdilGjuNe-xqUZG--Huc,33519
+masster/sample/h5.py,sha256=80ClWBCZH8eY5hLmUIy0GRvHshq0FvT4LWKmQ9Hn7L4,116017
+masster/sample/helpers.py,sha256=ldQ05ha4whONSB-5YouZEXf0E9v90AnAN7fePAc3Y4s,48094
+masster/sample/id.py,sha256=f2Y3JFn_0PPAscnfpllDR_82tiHH1j-SuxahiGsBjjU,46428
+masster/sample/importers.py,sha256=F7hcOaDKPVYsT1iYLHseWSpOYa586u17jsQOPpXLS1I,13286
 masster/sample/lib.py,sha256=YIeG9nBiSMllu3xkqcQXnMe6pXJ9sJSN7un8SORgVJ4,33968
 masster/sample/load.py,sha256=tpPqRZtmfOY1AibHBBqcYfPD8SoI8Uue-IiDOA20DYc,48402
 masster/sample/parameters.py,sha256=Gg2KcuNbV_wZ_Wwv93QlM5J19ji0oSIvZLPV1NoBmq0,4456
-masster/sample/plot.py,sha256=fQWWG-BeJz3XdtIVYTlV1_mM5xqZw5cYjQEmJU68t2U,105244
+masster/sample/plot.py,sha256=CHfsAIeTxxjXwCd4E6rAKTZdtjtq_cpDNoYAo0Gi0zs,110454
 masster/sample/processing.py,sha256=7FmlDO_vsVbUfI62QSoHXKkgGtfjMLHLRdvaB4KdmP4,56018
 masster/sample/quant.py,sha256=tHNjvUFTdehKR31BXBZnVsBxMD9XJHgaltITOjr71uE,7562
-masster/sample/sample.py,sha256=-xliZfE_6I0tRkMZa8yChiMtdbKXdLnF4xnD-LtIgZY,22078
-masster/sample/sample5_schema.json,sha256=H5e2T6rHIDzul2kp_yP-ILUUWUpW08wP2pEQjMR0nSk,3977
+masster/sample/sample.py,sha256=EfB4CweOCkuxseHVxLIlxaL6hGWd6k9J5LKT5wHyId0,22672
+masster/sample/sample5_schema.json,sha256=szuRsrs2o50jEjXOAT7T6zLQhZauN_0nc_605uQjgVA,5839
 masster/sample/save.py,sha256=RD3tRoTNy2ANKoU-oZSfu47nQ4ATSAB-Io2EN0RUZaI,37994
 masster/sample/sciex.py,sha256=jzMrw5iKzbCFVgmgbU65eIr10eegzKng9WKx1Inl8Dg,21740
 masster/sample/thermo.py,sha256=zcH4aZg2hQnZp9rM618ZUiQXRuUqFRmVFdbCg0SnIOQ,27775
 masster/sample/defaults/__init__.py,sha256=A09AOP44cxD_oYohyt7XFUho0zndRcrzVD4DUaGnKH4,447
-masster/sample/defaults/find_adducts_def.py,sha256=bK05FcACdj0t-T8x6zWUbCzxRxbR7P0u8o8U23RIFrc,13552
+masster/sample/defaults/find_adducts_def.py,sha256=RFZGaP3VeVEnSxlqvUaHq6wl1m5mfr7yvyf7pHWgtJI,13553
 masster/sample/defaults/find_features_def.py,sha256=Bcd39uav1BniwKgrsB-I1maF3ljf4Wb1f5yv0pDYfts,17745
 masster/sample/defaults/find_ms2_def.py,sha256=mr_XtzlhYfXt7kYWVFPt1ReGqHZQDPXe-1pGND2VvV8,9844
 masster/sample/defaults/get_spectrum_def.py,sha256=o62p31PhGd-LiIkTOzKQhwPtnO2AtQDHcPu-O-YoQPs,11460
 masster/sample/defaults/sample_def.py,sha256=MWWeEexGG2Ahbs-id4uq2doIgH-Ja96GioXaSl2CxN8,15449
 masster/study/__init__.py,sha256=55axdFuqRX4aXtJ8ocnhcLB32fNtmmJpCi58moO0r4g,237
 masster/study/analysis.py,sha256=bf2o_ywvwdPz1mZAHPETCPjWbvhoL9eEl1rLaz46Rp4,82032
-masster/study/export.py,sha256=oRgM4F4hL3-nBRr_xd4KTin8WoH8QqCJnz3K_S1M14E,60258
+masster/study/export.py,sha256=H-FEdQXNHmUhZ6gBcdpgY9DC9P2egWkVbH5L3wqsDXQ,60185
 masster/study/h5.py,sha256=gJRWNQxBTyFKD3qRmEbM24YZ-HdyUk-veYgwQbK0eoE,99104
 masster/study/helpers.py,sha256=pRcVvGmm6NX-GEvWfYZXZjGc_C0WyklqSQx1PdpYn2E,189694
-masster/study/id.py,sha256=dTMNdBE7eOQZdFSU0KZwd7vFpqOmNlQnLI0VGW98y8w,89570
+masster/study/id.py,sha256=iKMcxEzFpCKSBWWrBoOHWWM43tYJSRFvDqmYJTIQ1eU,92348
 masster/study/importers.py,sha256=iOe9w6uEn39ShosRms8n_zIrsSBczb51CAMoMrxSUw4,13587
-masster/study/load.py,sha256=-qz9tAVYzI5is7_-z43FndcJJk95BmuMUOIxYzZoO_I,71314
-masster/study/merge.py,sha256=FEya_v2cMNvzNBtxzTv57KxfwNxT1R63LDrvnYIHORY,164557
+masster/study/load.py,sha256=GrdXuY7EFrmkqnzNk4gdqE41ufFE39pUvBrQaA7RPXA,70649
+masster/study/merge.py,sha256=6jZPaCFp4Z8lnG8ztgEeoOzoxRmULIS4SKBYoPnEaTc,171480
 masster/study/parameters.py,sha256=bTvmcwX9INxzcrEAmTiFH8qeWVhwkvMTZjuP394pz5o,3279
-masster/study/plot.py,sha256=HIz8GMxN988KDXP425cpYohCgrgMrMCWBQ2s5ncmLoI,113816
+masster/study/plot.py,sha256=2tRjZFViYq_I5ih1TruelzIdnGynKsOpnHyhTzGUr-k,120731
 masster/study/processing.py,sha256=oQGepG5-AXP9GGk8NTzl_i1ztgDp3TPwE2x15BmnpMw,57353
 masster/study/save.py,sha256=tF00anwwQDe2qxumv_4AP_1UOo0-f28Tkd2WXGyNHbI,9182
-masster/study/study.py,sha256=_IL6pCw29JI0p2ujdaMr_gsfaFkq3PFWO5NPuLpshYA,37867
-masster/study/study5_schema.json,sha256=uLA9TIb5loki87_BEdwSNyPYahwOanacYisXdIK0_Z0,8044
+masster/study/study.py,sha256=sIoi03DBTzdcJjqvXZTt15kWK_pHiyQXJQSkR1cwCII,37959
+masster/study/study5_schema.json,sha256=tvlQZezS4bwRRxlUi8cpoiPIE3qTzk2WDQfZw8mE724,8359
 masster/study/defaults/__init__.py,sha256=m3Z5KXGqsTdh7GjYzZoENERt39yRg0ceVRV1DeCt1P0,610
 masster/study/defaults/align_def.py,sha256=Du0F592ej2einT8kOx8EUs610axSvur8_-6N19O-uJY,10209
 masster/study/defaults/export_def.py,sha256=eXl3h4aoLX88XkHTpqahLd-QZ2gjUqrmjq8IJULXeWo,1203
@@ -58,11 +59,11 @@ masster/study/defaults/identify_def.py,sha256=nFj-pv6q1eRgSgoRr78YEnqulPPMWo2Ju5
 masster/study/defaults/integrate_chrom_def.py,sha256=0MNIWGTjty-Zu-NTQsIweuj3UVqEY3x1x8pK0mPwYak,7264
 masster/study/defaults/integrate_def.py,sha256=Vf4SAzdBfnsSZ3IRaF0qZvWu3gMDPHdgPfMYoPKeWv8,7246
 masster/study/defaults/merge_def.py,sha256=99TJtIk7mSoq8NMJMJ4b-cy7gUUixQN69krxttBnkfA,12899
-masster/study/defaults/study_def.py,sha256=xXOAcb8hez0woWwA1_T3fcokjiLJkq3hwA3OS6elb6I,15965
+masster/study/defaults/study_def.py,sha256=kSvhiqpFp8b84vUsE8608LQsSXwz9lAPcU2BqK0T8z0,16095
 masster/wizard/__init__.py,sha256=L9G_datyGSFJjrBVklEVpZVLGXzUhDiWobtiygBH8vQ,669
-masster/wizard/wizard.py,sha256=11utDrZSt7R8D16Sl-NbRKHcgzhQEu8gW_q2V02-Qi0,66483
-masster-0.5.28.dist-info/METADATA,sha256=KbBVi4lzwtoxbw1ljv1FlxwyN3_YTs1VJcU9hvoD-_k,50869
-masster-0.5.28.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
-masster-0.5.28.dist-info/entry_points.txt,sha256=ZHguQ_vPmdbpqq2uGtmEOLJfgP-DQ1T0c07Lxh30wc8,58
-masster-0.5.28.dist-info/licenses/LICENSE,sha256=bx5iLIKjgAdYQ7sISn7DsfHRKkoCUm1154sJJKhgqnU,35184
-masster-0.5.28.dist-info/RECORD,,
+masster/wizard/wizard.py,sha256=yAcEK7aPzWV9fILY4TQcwAhmJKpKE0q9BK8Ur9Eu9Og,66677
+masster-0.6.1.dist-info/METADATA,sha256=IXdmr09jJ-u5Mv90fm08TaLut6DvpTGNyAuld4rxEFs,50818
+masster-0.6.1.dist-info/WHEEL,sha256=qtCwoSJWgHk21S1Kb4ihdzI2rlJ1ZKaIurTj_ngOhyQ,87
+masster-0.6.1.dist-info/entry_points.txt,sha256=ZHguQ_vPmdbpqq2uGtmEOLJfgP-DQ1T0c07Lxh30wc8,58
+masster-0.6.1.dist-info/licenses/LICENSE,sha256=bx5iLIKjgAdYQ7sISn7DsfHRKkoCUm1154sJJKhgqnU,35184
+masster-0.6.1.dist-info/RECORD,,

masster/data/libs/aa.csv

@@ -1,22 +0,0 @@
-name,smiles,inchikey,formula,db_id,db
-L-Glutamic acid,N[C@@H](CCC(O)=O)C(O)=O,WHUUTDBJXJRKMK-VKHMYHEASA-N,C5H9NO4,CID:33032,pubchem
-L-Tyrosine,N[C@@H](CC1=CC=C(O)C=C1)C(O)=O,OUYCCCASQSFEME-QMMMGPOBSA-N,C9H11NO3,CID:6057,pubchem
-L-Phenylalanine,N[C@@H](CC1=CC=CC=C1)C(O)=O,COLNVLDHVKWLRT-QMMMGPOBSA-N,C9H11NO2,CID:6140,pubchem
-L-Alanine,C[C@H](N)C(O)=O,QNAYBMKLOCPYGJ-REOHCLBHSA-N,C3H7NO2,CID:5950,pubchem
-L-Proline,OC(=O)[C@@H]1CCCN1,ONIBWKKTOPOVIA-BYPYZUCNSA-N,C5H9NO2,CID:145742,pubchem
-L-Threonine,C[C@@H](O)[C@H](N)C(O)=O,AYFVYJQAPQTCCC-GBXIJSLDSA-N,C4H9NO3,CID:6288,pubchem
-L-Asparagine,N[C@@H](CC(N)=O)C(O)=O,DCXYFEDJOCDNAF-REOHCLBHSA-N,C4H8N2O3,CID:6267,pubchem
-L-Isoleucine,CC[C@H](C)[C@H](N)C(O)=O,AGPKZVBTJJNPAG-WHFBIAKZSA-N,C6H13NO2,CID:6306,pubchem
-L-Histidine,N[C@@H](CC1=CN=CN1)C(O)=O,HNDVDQJCIGZPNO-YFKPBYRVSA-N,C6H9N3O2,CID:6274,pubchem
-L-Lysine,NCCCC[C@H](N)C(O)=O,KDXKERNSBIXSRK-YFKPBYRVSA-N,C6H14N2O2,CID:5962,pubchem
-L-Serine,N[C@@H](CO)C(O)=O,MTCFGRXMJLQNBG-REOHCLBHSA-N,C3H7NO3,CID:5951,pubchem
-L-Aspartic acid,N[C@@H](CC(O)=O)C(O)=O,CKLJMWTZIZZHCS-REOHCLBHSA-N,C4H7NO4,CID:5960,pubchem
-L-Cystine,N[C@@H](CSSC[C@H](N)C(O)=O)C(O)=O,LEVWYRKDKASIDU-IMJSIDKUSA-N,C6H12N2O4S2,CID:67678,pubchem
-L-Arginine,N[C@@H](CCCNC(N)=N)C(O)=O,ODKSFYDXXFIFQN-BYPYZUCNSA-N,C6H14N4O2,CID:6322,pubchem
-L-Cysteine,N[C@@H](CS)C(O)=O,XUJNEKJLAYXESH-REOHCLBHSA-N,C3H7NO2S,CID:5862,pubchem
-L-Glutamine,N[C@@H](CCC(N)=O)C(O)=O,ZDXPYRJPNDTMRX-VKHMYHEASA-N,C5H10N2O3,CID:5961,pubchem
-L-Leucine,CC(C)C[C@H](N)C(O)=O,ROHFNLRQFUQHCH-YFKPBYRVSA-N,C6H13NO2,CID:6106,pubchem
-L-Methionine,CSCC[C@H](N)C(O)=O,FFEARJCKVFRZRR-BYPYZUCNSA-N,C5H11NO2S,CID:6137,pubchem
-L-Valine,CC(C)[C@H](N)C(O)=O,KZSNJWFQEVHDMF-BYPYZUCNSA-N,C5H11NO2,CID:6287,pubchem
-L-Tryptophan,N[C@@H](CC1=CNC2=C1C=CC=C2)C(O)=O,QIVBCDIJIAJPQS-VIFPVBQESA-N,C11H12N2O2,CID:6305,pubchem
-Glycine,NCC(O)=O,QNAYBMKLOCPYGJ-UHFFFAOYSA-N,C2H5NO2,CID:750,Glycine

masster/data/libs/ccm.csv

@@ -1,120 +0,0 @@
-Name,Formula,SMILES,InChIKey,db_id,db
-Glucose,C6H11O,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,WQZGKKKJIJFFOK-GASJEMHNSA-N,CID:5793,pubchem
-Glucose-6-phosphate,C6H13O9P,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,VFRROHXSMXFLSN-SLPGGIOYSA-N,CID:439958,pubchem
-Fructose-6-phosphate,C6H13O9P,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,GSXOAOHZAIYLCY-HSUXUTPPSA-N,CID:69507,pubchem
-"Fructose-1,6-bisphosphate",C6H13O12P,O=P(O)(O)OC[C@H]1O[C@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,RNBGYGVWRKECFJ-ARQDHWQXSA-N,CID:10267,pubchem
-Glyceraldehyde-3-phosphate,C3H7O6P,O=C[C@H](O)COP(=O)(O)O,LXJXRIRHZLFYRP-VKHMYHEASA-N,CID:439168,pubchem
-Dihydroxyacetone phosphate,C3H7O6P,O=C(CO)COP(=O)(O)O,GNGACRATGGDKBX-UHFFFAOYSA-N,CID:668,pubchem
-3-Phosphoglycerate,C3H7O7P,O=C(O)C(O)COP(=O)(O)O,OSJPPGNTCRNQQC-UHFFFAOYSA-N,CID:724,pubchem
-2-Phosphoglycerate,C3H7O7P,O=C(O)C(CO)OP(=O)(O)O,GXIURPTVHJPJLF-UHFFFAOYSA-N,CID:59,pubchem
-Phosphoenolpyruvate,C3H5O6P,C=C(OP(=O)(O)O)C(=O)O,DTBNBXWJWCWCIK-UHFFFAOYSA-N,CID:1005,pubchem
-Pyruvate,C3H6O,CC(=O)C(=O)O,LCTONWCANYUPML-UHFFFAOYSA-M,CID:107735,pubchem
-Lactate,C3H8O,CC(O)C(=O)O,JVTAAEKCZFNVCJ-UHFFFAOYSA-M,CID:91435,pubchem
-Acetyl-CoA,C23H38N7O17P3S,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,ZSLZBFCDCINBPY-ZSJPKINUSA-N,CID:444493,pubchem
-Citric acid,C6H7O,O=C(O)CC(O)(CC(=O)O)C(=O)O,KRKNYBCHXYNGOX-UHFFFAOYSA-N,CID:311,pubchem
-Isocitrate,C6H7O,O=C(O)CC(C(=O)O)C(O)C(=O)O,ODBLHEXUDAPZAU-UHFFFAOYSA-N,CID:1198,pubchem
-Alpha-ketoglutaric acid,C5H5O,O=C(O)CCC(=O)C(=O)O,KPGXRSRHYNQIFN-UHFFFAOYSA-N,CID:51,pubchem
-Succinyl-CoA,C25H40N7O19P3S,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O,VNOYUJKHFWYWIR-ITIYDSSPSA-N,CID:92133,pubchem
-Succinic acid,C4H5O,O=C(O)CCC(=O)O,KDYFGRWQOYBRFD-UHFFFAOYSA-N,CID:1110,pubchem
-Fumaric acid,C4H3O,O=C(O)/C=C/C(=O)O,VZCYOOQTPOCHFL-OWOJBTEDSA-N,CID:444972,pubchem
-Malic acid,C4H5O,O=C(O)CC(O)C(=O)O,BJEPYKJPYRNKOW-UHFFFAOYSA-N,CID:525,pubchem
-Oxaloacetic acid,C4H3O,O=C(O)CC(=O)C(=O)O,KHPXUQMNIQBQEV-UHFFFAOYSA-N,CID:970,pubchem
-Ribose-5-phosphate,C5H11O8P,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,PPQRONHOSHZGFQ-LMVFSUKVSA-N,CID:77982,pubchem
-Ribulose-5-phosphate,C5H11O8P,O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O,FNZLKVNUWIIPSJ-UHNVWZDZSA-N,CID:439184,pubchem
-Sedoheptulose-7-phosphate,C7H15O10P,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,JDTUMPKOJBQPKX-GBNDHIKLSA-N,CID:165007,pubchem
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